N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C35H35N5O3 — CID 164514311

IUPACN-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H35N5O3/c1-23(2)40-30(19-21-36-40)34(41)38-33(32(26-11-7-5-8-12-26)27-13-9-6-10-14-27)35(42)37-29-17-15-28(16-18-29)31-24(3)20-22-39(43)25(31)4/h5-23,32-33H,1-4H3,(H,37,42)(H,38,41)/t33-/m0/s1
InChIKeyHBGWYLMKDVCLCS-XIFFEERXSA-N
MW573.70 g/mol
LogP5.95
Rot. Bonds9

About N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 164514311) has the molecular formula C35H35N5O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID164514311
Molecular FormulaC35H35N5O3
Molecular Weight573.70 g/mol
Exact Mass573.27
IUPAC NameN-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H35N5O3/c1-23(2)40-30(19-21-36-40)34(41)38-33(32(26-11-7-5-8-12-26)27-13-9-6-10-14-27)35(42)37-29-17-15-28(16-18-29)31-24(3)20-22-39(43)25(31)4/h5-23,32-33H,1-4H3,(H,37,42)(H,38,41)/t33-/m0/s1
InChIKeyHBGWYLMKDVCLCS-XIFFEERXSA-N
XLogP5.95
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 164514311) is N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is HBGWYLMKDVCLCS-XIFFEERXSA-N. The full InChI is InChI=1S/C35H35N5O3/c1-23(2)40-30(19-21-36-40)34(41)38-33(32(26-11-7-5-8-12-26)27-13-9-6-10-14-27)35(42)37-29-17-15-28(16-18-29)31-24(3)20-22-39(43)25(31)4/h5-23,32-33H,1-4H3,(H,37,42)(H,38,41)/t33-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 573.70 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164514311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).